5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid

C15H15NO4S — CID 103232399

IUPAC5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C15H15NO4S/c17-15(18)14-5-3-11(21-14)9-16-10-2-4-12-13(8-10)20-7-1-6-19-12/h2-5,8,16H,1,6-7,9H2,(H,17,18)
InChIKeyIFDZISMZKHGNFN-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.22
Rot. Bonds4

About 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid

5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103232399) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103232399
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C15H15NO4S/c17-15(18)14-5-3-11(21-14)9-16-10-2-4-12-13(8-10)20-7-1-6-19-12/h2-5,8,16H,1,6-7,9H2,(H,17,18)
InChIKeyIFDZISMZKHGNFN-UHFFFAOYSA-N
XLogP3.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60696357
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
CID 61320305
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
CID 43414348
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103233832
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid (CID 103232399) is 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is IFDZISMZKHGNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-15(18)14-5-3-11(21-14)9-16-10-2-4-12-13(8-10)20-7-1-6-19-12/h2-5,8,16H,1,6-7,9H2,(H,17,18).
What are the key properties of 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid?
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103232399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).